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Information card for entry 2238970
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| Coordinates | 2238970.cif |
|---|---|
| Structure factors | 2238970.hkl |
| Original IUCr paper | HTML |
| Chemical name | Di-μ-tricyanido-tetracyanidobis[hydrotris(pyrazoylborato)]tetramethanoldiiron(III)iron(II) dimethanol disolvate |
|---|---|
| Formula | C30 H44 B2 Fe3 N18 O6 |
| Calculated formula | C30 H44 B2 Fe3 N18 O6 |
| SMILES | [BH]12n3ccc[n]3[Fe]([n]3cccn23)([n]2cccn12)(C#N)(C#[N][Fe]([OH]C)([OH]C)([N]#C[Fe]12([n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)(C#N)C#N)([OH]C)[OH]C)C#N.OC.OC |
| Title of publication | Di-μ-tricyanido-tetracyanidobis[hydrotris(pyrazoylborato)]tetramethanoldiiron(III)iron(II) dimethanol disolvate |
| Authors of publication | Zhang, Kuirun; Sato, Osamu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | m56 |
| a | 9.261 ± 0.004 Å |
| b | 16.405 ± 0.007 Å |
| c | 14.331 ± 0.006 Å |
| α | 90° |
| β | 94.671 ± 0.002° |
| γ | 90° |
| Cell volume | 2170 ± 1.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1632 |
| Weighted residual factors for all reflections included in the refinement | 0.167 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238970.cif 2238970.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238970.cif 2238970.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238970.cif 2238970.hkl |
| 104802 | 2014-03-11 | cif/ hkl/ Adding structures of 2238970 via cif-deposit CGI script. |
2238970.cif 2238970.hkl |
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Users of the data should acknowledge the original authors of the
structural data.